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ENAMINE-ZINC03310809

 MMsINC code: MMs01363813
Type: Neutral
Formula: C21H27N3O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)CNCC1OCCC1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C21H27N3O4S/c25-21(16-22-15-19-6-3-13-28-19)23-9-11-24(12-10-23)29(26,27)20-8-7-17-4-1-2-5-18(17)14-20/h1-2,4-5,7-8,14,19,22H,3,6,9-13,15-16H2/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=103.039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.53 g/mol  logS: -3.8537  SlogP: 1.4413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479464  Sterimol/B1: 2.86885  Sterimol/B2: 2.94991  Sterimol/B3: 5.25398
  Sterimol/B4: 7.93159  Sterimol/L: 20.5495 
 
 Surface and Volume Properties
  Accessible surface: 704.503  Positive charged surface: 470.064  Negative charged surface: 223.368  Volume: 390.375
  Hydrophobic surface: 588.835  Hydrophilic surface: 115.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.